Energy-band structure and Fermi surface of calcium by the orthogonalized plane wave method
- 1 August 1970
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 3 (2S), S120-S126
- https://doi.org/10.1088/0022-3719/3/2s/302
Abstract
The energy-band structure of calcium has been calculated at the symmetry points Γ, W, X, L and K, along the symmetry axes Λ, Δ and Σ, and along the lines Z and Q inside the Brillouin zone. The convergence obtained for the orthogonalized plane wave expansions have been found to be quite satisfactory. The results obtained show a large band gap at the symmetry point X and a small gap at the symmetry point L. Another important feature of the investigation is that the lowest energy at the symmetry point W is lower than the lowest energy at the symmetry point K indicating dismembering of the connected Fermi surface of Harrison into pockets of holes around the symmetry point K. Approximate electron and hole surfaces have been drawn and de Haas-van Alphen orbits obtained from these curves have been compared with the experimental results of Condon and Marcus. The agreement is quite satisfactoryKeywords
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